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总能量应该是potential

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This commit is contained in:
Yutang Li
2025-01-06 20:40:51 +08:00
parent 4d0c41d222
commit 31c3ab0734
2 changed files with 2 additions and 2 deletions
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2
router/fairchem_router.py
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@@ -51,7 +51,7 @@ The following is the optimized crystal structure information:
### Optimized {output_format.upper()} Content: ### Optimized {output_format.upper()} Content:
```{output_format} ```{output_format}
{optimized_content[:800]} {optimized_content[:300]}
``` ```
Due to length limitations, the complete {output_format.upper()} file has been uploaded to the following link: Due to length limitations, the complete {output_format.upper()} file has been uploaded to the following link:

2
services/fairchem_service.py
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@@ -78,7 +78,7 @@ def optimize_structure(atoms: Atoms, output_format: str):
optimization_log = f.getvalue() optimization_log = f.getvalue()
# 同时输出到控制台 # 同时输出到控制台
print(optimization_log) print(optimization_log)
total_energy = atoms.get_total_energy() total_energy = atoms.get_potential_energy()
# 处理对称性 # 处理对称性
if output_format == "cif": if output_format == "cif":